2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile

C24H17F2N7O2S2 — CID 24771925

About 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile

2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile (PubChem CID 24771925) has the molecular formula C24H17F2N7O2S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 24771925
• Molecular Formula: C24H17F2N7O2S2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(Nc3cccc(F)c3F)n2)c(C#N)c1-c1ccc(OCCO)nc1
• InChI: InChI=1S/C24H17F2N7O2S2/c25-17-2-1-3-18(21(17)26)32-24-31-14(12-37-24)11-36-23-16(9-28)20(15(8-27)22(29)33-23)13-4-5-19(30-10-13)35-7-6-34/h1-5,10,12,34H,6-7,11H2,(H2,29,33)(H,31,32)
• InChIKey: LMROOTQLUDHMIO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile (CID 24771925) is 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(Nc3cccc(F)c3F)n2)c(C#N)c1-c1ccc(OCCO)nc1.

What is the InChIKey of 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The InChIKey is LMROOTQLUDHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N7O2S2/c25-17-2-1-3-18(21(17)26)32-24-31-14(12-37-24)11-36-23-16(9-28)20(15(8-27)22(29)33-23)13-4-5-19(30-10-13)35-7-6-34/h1-5,10,12,34H,6-7,11H2,(H2,29,33)(H,31,32).

What are the key properties of 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile has a molecular weight of 537.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 24771925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).